2-[[3-(4-cyclopropyl-1,3-thiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyran-2-yl]carbamoyl]cyclohexene-1-carboxylic acid

C21H22N2O4S2 — CID 72734419

IUPAC2-[[3-(4-cyclopropyl-1,3-thiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyran-2-yl]carbamoyl]cyclohexene-1-carboxylic acid
SMILESO=C(O)C1=C(C(=O)Nc2sc3c(c2-c2nc(C4CC4)cs2)CCOC3)CCCC1
InChIInChI=1S/C21H22N2O4S2/c24-18(12-3-1-2-4-13(12)21(25)26)23-20-17(14-7-8-27-9-16(14)29-20)19-22-15(10-28-19)11-5-6-11/h10-11H,1-9H2,(H,23,24)(H,25,26)
InChIKeyHCNKDQQLOGYTIA-UHFFFAOYSA-N
MW430.55 g/mol
LogP4.72
Rot. Bonds5

About 2-[[3-(4-cyclopropyl-1,3-thiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyran-2-yl]carbamoyl]cyclohexene-1-carboxylic acid

2-[[3-(4-cyclopropyl-1,3-thiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyran-2-yl]carbamoyl]cyclohexene-1-carboxylic acid (PubChem CID 72734419) has the molecular formula C21H22N2O4S2 and a molecular weight of 430.55 g/mol. Its IUPAC name is 2-[[3-(4-cyclopropyl-1,3-thiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyran-2-yl]carbamoyl]cyclohexene-1-carboxylic acid.

Molecular Properties

Compound Name2-[[3-(4-cyclopropyl-1,3-thiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyran-2-yl]carbamoyl]cyclohexene-1-carboxylic acid
PubChem CID72734419
Molecular FormulaC21H22N2O4S2
Molecular Weight430.55 g/mol
Exact Mass430.10
IUPAC Name2-[[3-(4-cyclopropyl-1,3-thiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyran-2-yl]carbamoyl]cyclohexene-1-carboxylic acid
SMILESO=C(O)C1=C(C(=O)Nc2sc3c(c2-c2nc(C4CC4)cs2)CCOC3)CCCC1
InChIInChI=1S/C21H22N2O4S2/c24-18(12-3-1-2-4-13(12)21(25)26)23-20-17(14-7-8-27-9-16(14)29-20)19-22-15(10-28-19)11-5-6-11/h10-11H,1-9H2,(H,23,24)(H,25,26)
InChIKeyHCNKDQQLOGYTIA-UHFFFAOYSA-N
XLogP4.72
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.55
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[3-(4-cyclopropyl-1,3-thiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyran-2-yl]carbamoyl]cyclohexene-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(4-cyclopropyl-1,3-thiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyran-2-yl]carbamoyl]cyclohexene-1-carboxylic acid?
The IUPAC name of 2-[[3-(4-cyclopropyl-1,3-thiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyran-2-yl]carbamoyl]cyclohexene-1-carboxylic acid (CID 72734419) is 2-[[3-(4-cyclopropyl-1,3-thiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyran-2-yl]carbamoyl]cyclohexene-1-carboxylic acid.
What is the SMILES notation for 2-[[3-(4-cyclopropyl-1,3-thiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyran-2-yl]carbamoyl]cyclohexene-1-carboxylic acid?
The canonical SMILES for 2-[[3-(4-cyclopropyl-1,3-thiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyran-2-yl]carbamoyl]cyclohexene-1-carboxylic acid is O=C(O)C1=C(C(=O)Nc2sc3c(c2-c2nc(C4CC4)cs2)CCOC3)CCCC1.
What is the InChIKey of 2-[[3-(4-cyclopropyl-1,3-thiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyran-2-yl]carbamoyl]cyclohexene-1-carboxylic acid?
The InChIKey is HCNKDQQLOGYTIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4S2/c24-18(12-3-1-2-4-13(12)21(25)26)23-20-17(14-7-8-27-9-16(14)29-20)19-22-15(10-28-19)11-5-6-11/h10-11H,1-9H2,(H,23,24)(H,25,26).
What are the key properties of 2-[[3-(4-cyclopropyl-1,3-thiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyran-2-yl]carbamoyl]cyclohexene-1-carboxylic acid?
2-[[3-(4-cyclopropyl-1,3-thiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyran-2-yl]carbamoyl]cyclohexene-1-carboxylic acid has a molecular weight of 430.55 g/mol, XLogP of 4.72, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(4-cyclopropyl-1,3-thiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyran-2-yl]carbamoyl]cyclohexene-1-carboxylic acid is sourced from PubChem (CID 72734419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).